(5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one

C35H38O7SSi — CID 11006714

IUPAC(5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one
SMILESCC(C)(C)[Si](O[C@@H](c1ccccc1)[C@@H](O)[C@@H]1OC(=O)CC(S(=O)(=O)c2ccccc2)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O7SSi/c1-35(2,3)44(27-20-12-6-13-21-27,28-22-14-7-15-23-28)42-33(25-16-8-4-9-17-25)32(38)34-31(37)29(24-30(36)41-34)43(39,40)26-18-10-5-11-19-26/h4-23,29,31-34,37-38H,24H2,1-3H3/t29?,31-,32+,33-,34+/m0/s1
InChIKeyWPXYDAGTQBUBCW-ISDIUBGBSA-N
MW630.84 g/mol
LogP4.18
Rot. Bonds9

About (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one

(5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one (PubChem CID 11006714) has the molecular formula C35H38O7SSi and a molecular weight of 630.84 g/mol. Its IUPAC name is (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one.

Molecular Properties

Compound Name(5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one
PubChem CID11006714
Molecular FormulaC35H38O7SSi
Molecular Weight630.84 g/mol
Exact Mass630.21
IUPAC Name(5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one
SMILESCC(C)(C)[Si](O[C@@H](c1ccccc1)[C@@H](O)[C@@H]1OC(=O)CC(S(=O)(=O)c2ccccc2)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O7SSi/c1-35(2,3)44(27-20-12-6-13-21-27,28-22-14-7-15-23-28)42-33(25-16-8-4-9-17-25)32(38)34-31(37)29(24-30(36)41-34)43(39,40)26-18-10-5-11-19-26/h4-23,29,31-34,37-38H,24H2,1-3H3/t29?,31-,32+,33-,34+/m0/s1
InChIKeyWPXYDAGTQBUBCW-ISDIUBGBSA-N
XLogP4.18
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
(6R)-4-(benzenesulfonyl)-6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]oxan-2-one
CID 10872507
[(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate
CID 10963704
(5R)-4-(benzenesulfonyl)-5-[(1S,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-3-phenylpropyl]oxolan-2-one
CID 11093404
methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11136198
(5R)-4-(benzenesulfonyl)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
CID 11143673
(2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
CID 11228300
allyl(-3)[Bz(-4)][TBDPS(-6)]Gal(b)-SPh
CID 11377282
(6R)-4-(benzenesulfonyl)-6-[(1R,2S)-1,2-dihydroxy-2-phenylethyl]oxan-2-one
CID 11783723
Bz(-3)[TBDPS(-6)]Man(b)-SPh
CID 71763635

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one?
The IUPAC name of (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one (CID 11006714) is (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one.
What is the SMILES notation for (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one?
The canonical SMILES for (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one is CC(C)(C)[Si](O[C@@H](c1ccccc1)[C@@H](O)[C@@H]1OC(=O)CC(S(=O)(=O)c2ccccc2)[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one?
The InChIKey is WPXYDAGTQBUBCW-ISDIUBGBSA-N. The full InChI is InChI=1S/C35H38O7SSi/c1-35(2,3)44(27-20-12-6-13-21-27,28-22-14-7-15-23-28)42-33(25-16-8-4-9-17-25)32(38)34-31(37)29(24-30(36)41-34)43(39,40)26-18-10-5-11-19-26/h4-23,29,31-34,37-38H,24H2,1-3H3/t29?,31-,32+,33-,34+/m0/s1.
What are the key properties of (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one?
(5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one has a molecular weight of 630.84 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-4-(benzenesulfonyl)-6-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-phenylethyl]-5-hydroxyoxan-2-one is sourced from PubChem (CID 11006714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).